FMO DATABASE

FMODB ID: 85L7Y

Calculation Name: 4ONS-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ONS

Chain ID: A

ChEMBL ID:

UniProt ID: Q61301

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	231
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2368767.128355
FMO2-HF: Nuclear repulsion	2278411.069657
FMO2-HF: Total energy	-90356.058698
FMO2-MP2: Total energy	-90617.418272

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLU)

Summations of interaction energy for fragment #1(A:18:GLU)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-132.019	-138.273	29.487	-12.608	-10.625	0.133

Interaction energy analysis for fragmet #1(A:18:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.845 / q_NPA : -0.910

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	20	ARG	1	0.820	0.864	1.814	-138.882	-145.234	29.488	-12.600	-10.537	0.133
4	A	21	THR	0	0.037	0.002	5.305	-3.096	-2.998	-0.001	-0.008	-0.088	0.000
5	A	22	LEU	0	0.012	0.019	8.526	-2.699	-2.699	0.000	0.000	0.000	0.000
6	A	23	THR	0	-0.044	-0.028	9.928	-3.235	-3.235	0.000	0.000	0.000	0.000
7	A	24	VAL	0	0.066	0.025	11.194	-1.757	-1.757	0.000	0.000	0.000	0.000
8	A	25	GLU	-1	-0.750	-0.855	11.115	22.722	22.722	0.000	0.000	0.000	0.000
9	A	26	ARG	1	0.918	0.953	13.811	-23.120	-23.120	0.000	0.000	0.000	0.000
10	A	27	LEU	0	-0.022	-0.006	15.256	-1.141	-1.141	0.000	0.000	0.000	0.000
11	A	28	LEU	0	0.007	0.010	17.220	-0.963	-0.963	0.000	0.000	0.000	0.000
12	A	29	GLU	-1	-0.860	-0.892	18.725	12.892	12.892	0.000	0.000	0.000	0.000
13	A	30	PRO	0	0.040	0.020	20.448	-0.802	-0.802	0.000	0.000	0.000	0.000
14	A	31	LEU	0	0.008	0.008	22.797	-0.701	-0.701	0.000	0.000	0.000	0.000
15	A	32	VAL	0	0.011	0.015	21.089	-0.658	-0.658	0.000	0.000	0.000	0.000
16	A	33	THR	0	-0.001	-0.034	24.221	-0.745	-0.745	0.000	0.000	0.000	0.000
17	A	34	GLN	0	-0.043	-0.010	26.103	-0.268	-0.268	0.000	0.000	0.000	0.000
18	A	35	VAL	0	-0.033	-0.017	26.952	-0.472	-0.472	0.000	0.000	0.000	0.000
19	A	36	THR	0	-0.024	-0.012	27.124	-0.280	-0.280	0.000	0.000	0.000	0.000
20	A	37	THR	0	-0.017	-0.010	29.796	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	38	LEU	0	-0.066	-0.032	32.165	-0.175	-0.175	0.000	0.000	0.000	0.000
22	A	39	VAL	0	-0.005	0.007	35.454	-0.297	-0.297	0.000	0.000	0.000	0.000
23	A	52	GLY	0	0.052	0.026	48.402	-0.062	-0.062	0.000	0.000	0.000	0.000
24	A	53	ARG	1	0.843	0.909	43.461	-6.858	-6.858	0.000	0.000	0.000	0.000
25	A	54	SER	0	-0.008	0.012	44.744	-0.153	-0.153	0.000	0.000	0.000	0.000
26	A	55	LYS	1	0.997	0.977	44.846	-5.882	-5.882	0.000	0.000	0.000	0.000
27	A	56	LYS	1	0.972	0.976	45.046	-6.294	-6.294	0.000	0.000	0.000	0.000
28	A	57	ALA	0	0.034	0.034	41.228	0.120	0.120	0.000	0.000	0.000	0.000
29	A	58	HIS	0	0.011	-0.005	40.349	0.242	0.242	0.000	0.000	0.000	0.000
30	A	59	VAL	0	-0.007	0.005	40.455	0.126	0.126	0.000	0.000	0.000	0.000
31	A	60	LEU	0	-0.011	0.010	38.316	0.131	0.131	0.000	0.000	0.000	0.000
32	A	61	ALA	0	0.042	0.017	36.129	0.229	0.229	0.000	0.000	0.000	0.000
33	A	62	ALA	0	-0.001	-0.002	35.618	0.215	0.215	0.000	0.000	0.000	0.000
34	A	63	SER	0	-0.034	-0.028	36.433	0.081	0.081	0.000	0.000	0.000	0.000
35	A	64	VAL	0	-0.004	0.001	30.977	0.188	0.188	0.000	0.000	0.000	0.000
36	A	65	GLU	-1	-0.800	-0.871	31.522	9.787	9.787	0.000	0.000	0.000	0.000
37	A	66	GLN	0	-0.010	-0.001	31.878	0.337	0.337	0.000	0.000	0.000	0.000
38	A	67	ALA	0	0.035	0.016	30.933	0.166	0.166	0.000	0.000	0.000	0.000
39	A	68	THR	0	-0.025	-0.022	26.647	0.450	0.450	0.000	0.000	0.000	0.000
40	A	69	GLN	0	-0.024	-0.027	27.491	0.525	0.525	0.000	0.000	0.000	0.000
41	A	70	ASN	0	-0.044	-0.035	28.811	0.072	0.072	0.000	0.000	0.000	0.000
42	A	71	PHE	0	0.001	0.003	20.968	0.180	0.180	0.000	0.000	0.000	0.000
43	A	72	LEU	0	0.007	0.002	23.209	0.436	0.436	0.000	0.000	0.000	0.000
44	A	73	GLU	-1	-0.872	-0.913	24.556	10.090	10.090	0.000	0.000	0.000	0.000
45	A	74	LYS	1	0.830	0.898	25.134	-10.118	-10.118	0.000	0.000	0.000	0.000
46	A	75	GLY	0	0.036	0.027	21.071	0.408	0.408	0.000	0.000	0.000	0.000
47	A	76	GLU	-1	-0.835	-0.912	20.627	12.265	12.265	0.000	0.000	0.000	0.000
48	A	77	GLN	0	-0.080	-0.038	22.200	-0.043	-0.043	0.000	0.000	0.000	0.000
49	A	78	ILE	0	0.028	0.010	18.443	0.122	0.122	0.000	0.000	0.000	0.000
50	A	79	ALA	0	0.017	0.015	17.585	0.503	0.503	0.000	0.000	0.000	0.000
51	A	80	LYS	1	0.822	0.908	18.214	-10.733	-10.733	0.000	0.000	0.000	0.000
52	A	81	GLU	-1	-0.821	-0.908	20.893	11.405	11.405	0.000	0.000	0.000	0.000
53	A	82	SER	0	-0.005	0.010	15.051	-0.149	-0.149	0.000	0.000	0.000	0.000
54	A	83	GLN	0	0.013	0.008	16.696	-0.508	-0.508	0.000	0.000	0.000	0.000
55	A	84	ASP	-1	-0.868	-0.922	11.887	19.836	19.836	0.000	0.000	0.000	0.000
56	A	85	LEU	0	0.012	-0.009	7.456	-0.498	-0.498	0.000	0.000	0.000	0.000
57	A	86	LYS	1	0.805	0.892	11.019	-15.435	-15.435	0.000	0.000	0.000	0.000
58	A	87	GLU	-1	-0.909	-0.947	11.269	18.986	18.986	0.000	0.000	0.000	0.000
59	A	88	GLU	-1	-0.795	-0.893	8.685	25.390	25.390	0.000	0.000	0.000	0.000
60	A	89	LEU	0	-0.020	-0.007	11.189	-0.776	-0.776	0.000	0.000	0.000	0.000
61	A	90	VAL	0	0.014	0.001	14.326	-0.892	-0.892	0.000	0.000	0.000	0.000
62	A	91	ALA	0	-0.011	-0.001	12.934	-0.795	-0.795	0.000	0.000	0.000	0.000
63	A	92	ALA	0	0.007	0.001	13.649	-0.623	-0.623	0.000	0.000	0.000	0.000
64	A	93	VAL	0	-0.016	-0.010	15.416	-0.790	-0.790	0.000	0.000	0.000	0.000
65	A	94	GLU	-1	-0.798	-0.895	18.239	11.970	11.970	0.000	0.000	0.000	0.000
66	A	95	ASP	-1	-0.895	-0.934	16.691	15.099	15.099	0.000	0.000	0.000	0.000
67	A	96	VAL	0	0.000	-0.001	18.753	-0.749	-0.749	0.000	0.000	0.000	0.000
68	A	97	ARG	1	0.809	0.885	21.115	-12.324	-12.324	0.000	0.000	0.000	0.000
69	A	98	LYS	1	0.860	0.926	20.032	-13.892	-13.892	0.000	0.000	0.000	0.000
70	A	99	GLN	0	-0.030	-0.022	19.820	-1.003	-1.003	0.000	0.000	0.000	0.000
71	A	100	GLY	0	0.021	0.012	23.814	-0.453	-0.453	0.000	0.000	0.000	0.000
72	A	101	GLU	-1	-0.820	-0.873	26.593	9.287	9.287	0.000	0.000	0.000	0.000
73	A	102	THR	0	-0.041	-0.026	25.791	-0.450	-0.450	0.000	0.000	0.000	0.000
74	A	103	MET	0	-0.028	0.001	27.885	-0.353	-0.353	0.000	0.000	0.000	0.000
75	A	104	ARG	1	0.775	0.860	29.546	-9.633	-9.633	0.000	0.000	0.000	0.000
76	A	105	ILE	0	-0.004	-0.003	30.746	-0.367	-0.367	0.000	0.000	0.000	0.000
77	A	106	ALA	0	0.014	0.005	31.756	-0.292	-0.292	0.000	0.000	0.000	0.000
78	A	107	SER	0	-0.021	-0.043	32.912	-0.253	-0.253	0.000	0.000	0.000	0.000
79	A	108	SER	0	-0.026	-0.010	35.332	-0.283	-0.283	0.000	0.000	0.000	0.000
80	A	109	GLU	-1	-0.858	-0.925	36.599	7.552	7.552	0.000	0.000	0.000	0.000
81	A	110	PHE	0	-0.034	-0.017	37.106	-0.229	-0.229	0.000	0.000	0.000	0.000
82	A	111	ALA	0	-0.015	-0.017	38.956	-0.199	-0.199	0.000	0.000	0.000	0.000
83	A	112	ASP	-1	-0.785	-0.901	41.236	6.903	6.903	0.000	0.000	0.000	0.000
84	A	113	ASP	-1	-0.825	-0.881	42.667	6.989	6.989	0.000	0.000	0.000	0.000
85	A	114	PRO	0	0.008	0.017	41.872	0.057	0.057	0.000	0.000	0.000	0.000
86	A	115	CYS	0	-0.032	-0.024	42.786	0.015	0.015	0.000	0.000	0.000	0.000
87	A	116	SER	0	-0.003	-0.017	41.621	0.086	0.086	0.000	0.000	0.000	0.000
88	A	117	SER	0	0.031	-0.005	39.746	0.156	0.156	0.000	0.000	0.000	0.000
89	A	118	VAL	0	0.031	0.020	36.787	0.232	0.232	0.000	0.000	0.000	0.000
90	A	119	LYS	1	0.868	0.942	35.894	-7.161	-7.161	0.000	0.000	0.000	0.000
91	A	120	ARG	1	0.876	0.949	35.551	-7.507	-7.507	0.000	0.000	0.000	0.000
92	A	121	GLY	0	0.026	0.006	33.812	0.215	0.215	0.000	0.000	0.000	0.000
93	A	122	THR	0	-0.039	-0.036	31.367	0.413	0.413	0.000	0.000	0.000	0.000
94	A	123	MET	0	0.015	0.019	30.682	0.249	0.249	0.000	0.000	0.000	0.000
95	A	124	VAL	0	-0.006	-0.001	30.282	0.260	0.260	0.000	0.000	0.000	0.000
96	A	125	ARG	1	0.910	0.952	27.593	-9.579	-9.579	0.000	0.000	0.000	0.000
97	A	126	ALA	0	0.035	0.027	26.172	0.456	0.456	0.000	0.000	0.000	0.000
98	A	127	ALA	0	0.030	0.007	26.050	0.353	0.353	0.000	0.000	0.000	0.000
99	A	128	ARG	1	0.831	0.910	23.873	-10.970	-10.970	0.000	0.000	0.000	0.000
100	A	129	ALA	0	0.023	0.026	21.894	0.605	0.605	0.000	0.000	0.000	0.000
101	A	130	LEU	0	0.026	0.008	21.295	0.633	0.633	0.000	0.000	0.000	0.000
102	A	131	LEU	0	0.020	-0.002	22.092	0.396	0.396	0.000	0.000	0.000	0.000
103	A	132	SER	0	-0.033	-0.012	18.511	0.542	0.542	0.000	0.000	0.000	0.000
104	A	133	ALA	0	0.038	0.026	17.477	0.899	0.899	0.000	0.000	0.000	0.000
105	A	134	VAL	0	-0.039	-0.020	17.809	0.569	0.569	0.000	0.000	0.000	0.000
106	A	135	THR	0	-0.030	-0.029	16.973	0.260	0.260	0.000	0.000	0.000	0.000
107	A	136	ARG	1	0.807	0.882	8.599	-24.430	-24.430	0.000	0.000	0.000	0.000
108	A	137	LEU	0	0.013	0.003	13.959	1.009	1.009	0.000	0.000	0.000	0.000
109	A	138	LEU	0	-0.019	-0.009	15.691	0.208	0.208	0.000	0.000	0.000	0.000
110	A	139	ILE	0	-0.021	-0.004	11.248	0.369	0.369	0.000	0.000	0.000	0.000
111	A	140	LEU	0	-0.006	-0.012	9.289	1.152	1.152	0.000	0.000	0.000	0.000
112	A	141	ALA	0	-0.026	-0.009	12.187	0.321	0.321	0.000	0.000	0.000	0.000
113	A	142	ASP	-1	-0.915	-0.944	13.893	19.737	19.737	0.000	0.000	0.000	0.000
114	A	143	MET	0	-0.022	-0.018	6.497	0.450	0.450	0.000	0.000	0.000	0.000
115	A	144	ALA	0	-0.019	-0.003	11.404	0.661	0.661	0.000	0.000	0.000	0.000
116	A	145	ASP	-1	-0.891	-0.948	13.266	15.234	15.234	0.000	0.000	0.000	0.000
117	A	146	VAL	0	-0.039	-0.016	12.577	-0.647	-0.647	0.000	0.000	0.000	0.000
118	A	147	MET	0	-0.020	-0.011	8.503	0.478	0.478	0.000	0.000	0.000	0.000
119	A	148	ARG	1	0.932	0.962	13.155	-15.712	-15.712	0.000	0.000	0.000	0.000
120	A	149	LEU	0	-0.052	-0.012	16.624	-0.994	-0.994	0.000	0.000	0.000	0.000
121	A	150	LEU	0	-0.014	-0.010	13.134	-0.848	-0.848	0.000	0.000	0.000	0.000
122	A	151	SER	0	-0.029	-0.028	16.509	-0.705	-0.705	0.000	0.000	0.000	0.000
123	A	152	HIS	0	0.013	-0.012	17.548	-0.304	-0.304	0.000	0.000	0.000	0.000
124	A	153	LEU	0	-0.046	-0.016	17.492	-0.673	-0.673	0.000	0.000	0.000	0.000
125	A	154	LYS	1	0.889	0.924	15.833	-17.524	-17.524	0.000	0.000	0.000	0.000
126	A	155	ILE	0	0.063	0.044	19.676	-0.628	-0.628	0.000	0.000	0.000	0.000
127	A	156	VAL	0	-0.039	-0.026	22.469	-0.688	-0.688	0.000	0.000	0.000	0.000
128	A	157	GLU	-1	-0.811	-0.877	19.993	15.110	15.110	0.000	0.000	0.000	0.000
129	A	158	GLU	-1	-0.890	-0.954	19.836	13.830	13.830	0.000	0.000	0.000	0.000
130	A	159	ALA	0	-0.021	-0.007	24.323	-0.527	-0.527	0.000	0.000	0.000	0.000
131	A	160	LEU	0	-0.048	-0.033	27.003	-0.539	-0.539	0.000	0.000	0.000	0.000
132	A	161	GLU	-1	-0.826	-0.918	24.530	11.458	11.458	0.000	0.000	0.000	0.000
133	A	162	ALA	0	-0.030	-0.009	27.824	-0.383	-0.383	0.000	0.000	0.000	0.000
134	A	163	VAL	0	-0.067	-0.046	30.283	-0.398	-0.398	0.000	0.000	0.000	0.000
135	A	164	LYS	1	0.821	0.924	28.540	-10.725	-10.725	0.000	0.000	0.000	0.000
136	A	165	ASN	0	-0.045	-0.030	28.609	-0.443	-0.443	0.000	0.000	0.000	0.000
137	A	166	ALA	0	0.018	0.026	32.840	-0.142	-0.142	0.000	0.000	0.000	0.000
138	A	167	THR	0	0.001	-0.008	35.653	-0.119	-0.119	0.000	0.000	0.000	0.000
139	A	168	ASN	0	-0.007	-0.013	38.773	-0.312	-0.312	0.000	0.000	0.000	0.000
140	A	169	GLU	-1	-0.715	-0.848	40.604	7.331	7.331	0.000	0.000	0.000	0.000
141	A	170	GLN	0	0.005	0.015	42.016	0.040	0.040	0.000	0.000	0.000	0.000
142	A	171	ASP	-1	-0.786	-0.889	36.869	8.354	8.354	0.000	0.000	0.000	0.000
143	A	172	LEU	0	-0.010	0.016	36.439	0.201	0.201	0.000	0.000	0.000	0.000
144	A	173	ALA	0	-0.020	-0.012	37.694	0.154	0.154	0.000	0.000	0.000	0.000
145	A	174	ASN	0	-0.057	-0.034	35.706	-0.103	-0.103	0.000	0.000	0.000	0.000
146	A	175	ARG	1	0.822	0.890	32.865	-8.752	-8.752	0.000	0.000	0.000	0.000
147	A	176	PHE	0	0.034	0.014	33.189	0.265	0.265	0.000	0.000	0.000	0.000
148	A	177	LYS	1	0.894	0.939	34.789	-7.631	-7.631	0.000	0.000	0.000	0.000
149	A	178	GLU	-1	-0.863	-0.894	31.193	9.253	9.253	0.000	0.000	0.000	0.000
150	A	179	PHE	0	0.077	0.026	29.099	0.191	0.191	0.000	0.000	0.000	0.000
151	A	180	GLY	0	0.001	0.004	30.439	0.203	0.203	0.000	0.000	0.000	0.000
152	A	181	LYS	1	0.888	0.932	31.639	-8.773	-8.773	0.000	0.000	0.000	0.000
153	A	182	GLU	-1	-0.761	-0.873	26.328	11.127	11.127	0.000	0.000	0.000	0.000
154	A	183	MET	0	0.006	0.021	27.260	0.440	0.440	0.000	0.000	0.000	0.000
155	A	184	VAL	0	-0.024	-0.006	29.109	0.065	0.065	0.000	0.000	0.000	0.000
156	A	185	LYS	1	0.828	0.899	26.156	-10.825	-10.825	0.000	0.000	0.000	0.000
157	A	186	LEU	0	0.041	0.022	22.766	0.230	0.230	0.000	0.000	0.000	0.000
158	A	187	ASN	0	-0.052	-0.039	25.813	0.170	0.170	0.000	0.000	0.000	0.000
159	A	188	TYR	0	0.006	0.018	26.478	0.040	0.040	0.000	0.000	0.000	0.000
160	A	189	VAL	0	0.031	0.020	21.666	-0.050	-0.050	0.000	0.000	0.000	0.000
161	A	190	ALA	0	0.021	0.002	24.870	0.178	0.178	0.000	0.000	0.000	0.000
162	A	191	ALA	0	-0.038	-0.024	25.759	-0.046	-0.046	0.000	0.000	0.000	0.000
163	A	192	ARG	1	0.904	0.952	24.618	-12.222	-12.222	0.000	0.000	0.000	0.000
164	A	193	ARG	1	0.852	0.920	19.478	-15.386	-15.386	0.000	0.000	0.000	0.000
165	A	194	GLN	0	0.038	0.025	24.563	0.196	0.196	0.000	0.000	0.000	0.000
166	A	195	GLN	0	-0.055	-0.031	27.361	-0.150	-0.150	0.000	0.000	0.000	0.000
167	A	196	GLU	-1	-0.853	-0.915	23.111	13.216	13.216	0.000	0.000	0.000	0.000
168	A	197	LEU	0	-0.025	0.019	22.809	0.218	0.218	0.000	0.000	0.000	0.000
169	A	198	LYS	1	0.956	0.977	25.830	-11.894	-11.894	0.000	0.000	0.000	0.000
170	A	199	ASP	-1	-0.814	-0.907	26.473	11.362	11.362	0.000	0.000	0.000	0.000
171	A	200	PRO	0	-0.013	-0.014	28.379	0.067	0.067	0.000	0.000	0.000	0.000
172	A	201	HIS	0	0.011	0.000	27.262	-0.446	-0.446	0.000	0.000	0.000	0.000
173	A	202	CYS	0	0.020	-0.004	24.713	0.242	0.242	0.000	0.000	0.000	0.000
174	A	203	ARG	1	0.820	0.905	26.421	-10.516	-10.516	0.000	0.000	0.000	0.000
175	A	204	ASP	-1	-0.890	-0.938	29.023	9.815	9.815	0.000	0.000	0.000	0.000
176	A	205	GLU	-1	-0.885	-0.930	24.448	12.941	12.941	0.000	0.000	0.000	0.000
177	A	206	MET	0	-0.028	-0.006	23.376	0.117	0.117	0.000	0.000	0.000	0.000
178	A	207	ALA	0	-0.045	-0.023	26.690	-0.121	-0.121	0.000	0.000	0.000	0.000
179	A	208	ALA	0	0.000	0.002	29.232	-0.218	-0.218	0.000	0.000	0.000	0.000
180	A	209	ALA	0	0.011	0.009	25.139	-0.177	-0.177	0.000	0.000	0.000	0.000
181	A	210	ARG	1	0.903	0.930	27.262	-10.819	-10.819	0.000	0.000	0.000	0.000
182	A	211	GLY	0	-0.022	-0.014	28.773	-0.277	-0.277	0.000	0.000	0.000	0.000
183	A	212	ALA	0	-0.015	-0.009	28.843	-0.308	-0.308	0.000	0.000	0.000	0.000
184	A	213	LEU	0	0.033	0.022	25.860	-0.241	-0.241	0.000	0.000	0.000	0.000
185	A	214	LYS	1	0.944	0.977	29.281	-9.049	-9.049	0.000	0.000	0.000	0.000
186	A	215	LYS	1	0.948	0.974	32.560	-9.088	-9.088	0.000	0.000	0.000	0.000
187	A	216	ASN	0	0.060	0.006	30.636	-0.467	-0.467	0.000	0.000	0.000	0.000
188	A	217	ALA	0	0.063	0.052	31.129	-0.085	-0.085	0.000	0.000	0.000	0.000
189	A	218	THR	0	-0.076	-0.048	32.704	-0.283	-0.283	0.000	0.000	0.000	0.000
190	A	219	MET	0	-0.014	0.004	34.969	-0.226	-0.226	0.000	0.000	0.000	0.000
191	A	220	LEU	0	0.048	0.032	30.529	-0.198	-0.198	0.000	0.000	0.000	0.000
192	A	221	TYR	0	0.003	0.018	34.657	-0.156	-0.156	0.000	0.000	0.000	0.000
193	A	222	THR	0	-0.011	-0.019	36.943	-0.239	-0.239	0.000	0.000	0.000	0.000
194	A	223	ALA	0	0.004	0.001	36.511	-0.187	-0.187	0.000	0.000	0.000	0.000
195	A	224	SER	0	0.000	-0.026	35.494	-0.006	-0.006	0.000	0.000	0.000	0.000
196	A	225	GLN	0	-0.052	-0.040	37.794	-0.199	-0.199	0.000	0.000	0.000	0.000
197	A	226	ALA	0	-0.041	-0.025	41.331	-0.189	-0.189	0.000	0.000	0.000	0.000
198	A	227	PHE	0	-0.025	-0.018	38.142	-0.099	-0.099	0.000	0.000	0.000	0.000
199	A	228	LEU	0	-0.027	-0.014	39.673	-0.122	-0.122	0.000	0.000	0.000	0.000
200	A	229	ARG	1	0.810	0.896	42.458	-7.065	-7.065	0.000	0.000	0.000	0.000
201	A	230	HIS	0	-0.018	0.000	44.525	-0.191	-0.191	0.000	0.000	0.000	0.000
202	A	231	PRO	0	0.029	0.024	42.432	0.134	0.134	0.000	0.000	0.000	0.000
203	A	232	ASP	-1	-0.890	-0.945	42.472	6.981	6.981	0.000	0.000	0.000	0.000
204	A	233	VAL	0	-0.030	-0.004	44.320	0.001	0.001	0.000	0.000	0.000	0.000
205	A	234	ALA	0	0.026	0.008	40.396	0.153	0.153	0.000	0.000	0.000	0.000
206	A	235	ALA	0	0.017	0.001	39.436	0.235	0.235	0.000	0.000	0.000	0.000
207	A	236	THR	0	-0.015	-0.008	39.581	0.240	0.240	0.000	0.000	0.000	0.000
208	A	237	ARG	1	0.981	0.999	33.061	-8.846	-8.846	0.000	0.000	0.000	0.000
209	A	238	ALA	0	-0.012	0.002	35.256	0.286	0.286	0.000	0.000	0.000	0.000
210	A	239	ASN	0	0.007	-0.004	34.664	0.371	0.371	0.000	0.000	0.000	0.000
211	A	240	ARG	1	0.834	0.919	33.749	-8.933	-8.933	0.000	0.000	0.000	0.000
212	A	241	ASP	-1	-0.817	-0.909	31.126	9.913	9.913	0.000	0.000	0.000	0.000
213	A	242	TYR	0	-0.014	-0.006	30.107	0.395	0.395	0.000	0.000	0.000	0.000
214	A	243	VAL	0	-0.017	-0.027	30.588	0.268	0.268	0.000	0.000	0.000	0.000
215	A	244	PHE	0	0.025	0.012	24.711	0.091	0.091	0.000	0.000	0.000	0.000
216	A	245	LYS	1	0.840	0.914	26.007	-10.682	-10.682	0.000	0.000	0.000	0.000
217	A	246	GLN	0	-0.008	-0.004	26.014	0.222	0.222	0.000	0.000	0.000	0.000
218	A	247	VAL	0	-0.032	-0.012	25.887	0.112	0.112	0.000	0.000	0.000	0.000
219	A	248	GLN	0	-0.008	-0.016	21.697	0.014	0.014	0.000	0.000	0.000	0.000
220	A	249	GLU	-1	-0.801	-0.884	22.206	12.205	12.205	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.023	0.000	23.371	0.319	0.319	0.000	0.000	0.000	0.000
222	A	251	ILE	0	-0.023	-0.011	20.268	0.146	0.146	0.000	0.000	0.000	0.000
223	A	252	ALA	0	0.008	0.004	18.955	0.630	0.630	0.000	0.000	0.000	0.000
224	A	253	GLY	0	0.039	0.023	19.439	0.572	0.572	0.000	0.000	0.000	0.000
225	A	254	ILE	0	-0.015	-0.019	21.599	0.175	0.175	0.000	0.000	0.000	0.000
226	A	255	SER	0	-0.001	0.004	16.604	0.668	0.668	0.000	0.000	0.000	0.000
227	A	256	SER	0	-0.017	-0.011	17.169	0.803	0.803	0.000	0.000	0.000	0.000
228	A	257	ALA	0	0.005	-0.003	18.199	0.216	0.216	0.000	0.000	0.000	0.000
229	A	258	ALA	0	-0.033	-0.018	18.973	-0.228	-0.228	0.000	0.000	0.000	0.000
230	A	259	GLN	0	-0.042	-0.027	13.319	1.346	1.346	0.000	0.000	0.000	0.000
231	A	260	ALA	0	-0.003	0.019	15.916	0.869	0.869	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:GLU)